[4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

C94H96N4O16S2 — CID 166050023

About [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

[4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (PubChem CID 166050023) has the molecular formula C94H96N4O16S2 and a molecular weight of 1601.95 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

Molecular Properties

• Compound Name: [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• PubChem CID: 166050023
• Molecular Formula: C94H96N4O16S2
• Molecular Weight: 1601.95 g/mol
• Exact Mass: 1600.63
• IUPAC Name: [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• SMILES: C=C(C)C(=O)Nc1csc(OC(=O)C(CCCOCC)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CCCOCC)C(=O)Oc2cc(NC(=O)C(=C)C)cs2)C6=O)c1
• InChI: InChI=1S/C94H96N4O16S2/c1-19-107-41-21-23-67(89(105)113-73-43-57(49-115-73)95-83(99)51(3)4)97-85(101)63-45-69(109-59-33-25-53(26-34-59)91(7,8)9)77-79-71(111-61-37-29-55(30-38-61)93(13,14)15)47-65-76-66(88(104)98(87(65)103)68(24-22-42-108-20-2)90(106)114-74-44-58(50-116-74)96-84(100)52(5)6)48-72(112-62-39-31-56(32-40-62)94(16,17)18)80(82(76)79)78-70(46-64(86(97)102)75(63)81(77)78)110-60-35-27-54(28-36-60)92(10,11)12/h25-40,43-50,67-68H,3,5,19-24,41-42H2,1-2,4,6-18H3,(H,95,99)(H,96,100)
• InChIKey: AHYVYEMDQYAIPM-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 240.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.95
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The IUPAC name of [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (CID 166050023) is [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

What is the SMILES notation for [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The canonical SMILES for [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is C=C(C)C(=O)Nc1csc(OC(=O)C(CCCOCC)N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(CCCOCC)C(=O)Oc2cc(NC(=O)C(=C)C)cs2)C6=O)c1.

What is the InChIKey of [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The InChIKey is AHYVYEMDQYAIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H96N4O16S2/c1-19-107-41-21-23-67(89(105)113-73-43-57(49-115-73)95-83(99)51(3)4)97-85(101)63-45-69(109-59-33-25-53(26-34-59)91(7,8)9)77-79-71(111-61-37-29-55(30-38-61)93(13,14)15)47-65-76-66(88(104)98(87(65)103)68(24-22-42-108-20-2)90(106)114-74-44-58(50-116-74)96-84(100)52(5)6)48-72(112-62-39-31-56(32-40-62)94(16,17)18)80(82(76)79)78-70(46-64(86(97)102)75(63)81(77)78)110-60-35-27-54(28-36-60)92(10,11)12/h25-40,43-50,67-68H,3,5,19-24,41-42H2,1-2,4,6-18H3,(H,95,99)(H,96,100).

What are the key properties of [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

[4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate has a molecular weight of 1601.95 g/mol, XLogP of 22.02, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylprop-2-enoylamino)thiophen-2-yl] 5-ethoxy-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[5-ethoxy-1-[4-(2-methylprop-2-enoylamino)thiophen-2-yl]oxy-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is sourced from PubChem (CID 166050023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).